GENERAL INFO

Title: 000152049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99029
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 18 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.211095546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6915 2.7971 0.0275 3.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6870 -133.4735 -138.2317 -2.4545 1.5700 2.9238

JOB |

Energies

Energy Value Units
SCF Done: -960.211112196 Eh
Zero-point correction 0.328098 Eh
Thermal correction to Energy 0.347411 Eh
Thermal correction to Enthalpy 0.348355 Eh
Thermal correction to Gibbs Free Energy 0.280983 Eh
Sum of electronic and zero-point Energies -959.883014 Eh
Sum of electronic and thermal Energies -959.863701 Eh
Sum of electronic and thermal Enthalpies -959.862757 Eh
Sum of electronic and thermal Free Energies -959.930129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6240 -2.8337 -0.1290 3.2686

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5388 -132.9866 -138.3575 -1.2988 1.1317 -2.7145

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